Geometry & MOs

Info

ID:

229918

PubChem CID:

87569508

Reduced:

NO7C29H33 (1)

Stoich.:

AB7C29D33 (1)

Weight, g/mol:

584.151919

ΔHf, kcal/mol:

-206.84

Dipole, Da:

1.11

IP(EA), eV:

 -8.87(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[(3S)-1-[3-fluoro-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)/C(=C/C2=CC=CC=C2OCC(CNCC(OC)OC3=CC=CC=C3)O)/C(=O)OC

DOS

IR

Vibrations